CID 10009603

Benzyl-[3-[[(5r)-5-benzyl-3,6-dioxo-piperazin-2-yl]methyl]-1h-indol-7-yl][?]dione

Structural Information

Molecular Formula
C40H36N6O4
SMILES
C1[C@H]2C(=O)N[C@@H](C(=O)N2[C@@H]3[C@]1(C4=CC=CC=C4N3)C5=CC=CC6=C5NC=C6CC7C(=O)N[C@@H](C(=O)N7)CC8=CC=CC=C8)CC9=CC=CC=C9
InChI
InChI=1S/C40H36N6O4/c47-35-30(18-23-10-3-1-4-11-23)42-36(48)31(43-35)20-25-22-41-34-26(25)14-9-16-28(34)40-21-33-37(49)44-32(19-24-12-5-2-6-13-24)38(50)46(33)39(40)45-29-17-8-7-15-27(29)40/h1-17,22,30-33,39,41,45H,18-21H2,(H,42,48)(H,43,47)(H,44,49)/t30-,31?,32-,33+,39-,40-/m1/s1
InChIKey
AWMBNXCUMNOLQI-QDSGTGPRSA-N
Compound name
(1R,4R,7S,9R)-4-benzyl-9-[3-[[(5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

664.2798 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.28708 246.1
[M+Na]+ 687.26902 249.4
[M-H]- 663.27252 252.4
[M+NH4]+ 682.31362 244.3
[M+K]+ 703.24296 237.8
[M+H-H2O]+ 647.27706 232.7
[M+HCOO]- 709.27800 243.7
[M+CH3COO]- 723.29365 246.2
[M+Na-2H]- 685.25447 235.6
[M]+ 664.27925 237.4
[M]- 664.28035 237.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.